6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C26H23N9O4 — CID 11591773

About 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 11591773) has the molecular formula C26H23N9O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 11591773
• Molecular Formula: C26H23N9O4
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.19
• IUPAC Name: 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1c(-c2nn[nH]n2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)ncn1
• InChI: InChI=1S/C26H23N9O4/c1-13-15-6-7-18(17(15)5-4-16(13)23-31-33-34-32-23)30-25(37)20-10-19(28-12-29-20)24(36)27-11-14-3-8-22-21(9-14)35(2)26(38)39-22/h3-5,8-10,12,18H,6-7,11H2,1-2H3,(H,27,36)(H,30,37)(H,31,32,33,34)/t18-/m0/s1
• InChIKey: PHMREQUCUSENLK-SFHVURJKSA-N
• XLogP: 1.76
• TPSA: 173.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 11591773) is 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cc1c(-c2nn[nH]n2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)ncn1.

What is the InChIKey of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is PHMREQUCUSENLK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23N9O4/c1-13-15-6-7-18(17(15)5-4-16(13)23-31-33-34-32-23)30-25(37)20-10-19(28-12-29-20)24(36)27-11-14-3-8-22-21(9-14)35(2)26(38)39-22/h3-5,8-10,12,18H,6-7,11H2,1-2H3,(H,27,36)(H,30,37)(H,31,32,33,34)/t18-/m0/s1.

What are the key properties of 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 525.53 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11591773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).